CID 160722996

C74H94BClF6N14NaO16 — CID 160722996

About CID 160722996

CID 160722996 (PubChem CID 160722996) has the molecular formula C74H94BClF6N14NaO16 and a molecular weight of 1618.89 g/mol.

Molecular Properties

• Compound Name: CID 160722996
• PubChem CID: 160722996
• Molecular Formula: C74H94BClF6N14NaO16
• Molecular Weight: 1618.89 g/mol
• Exact Mass: 1617.66
• IUPAC Name: —
• SMILES: CC(C)COC(=O)Cl.C[C@H]1Cn2ncc(N3CC(C)(C(=O)O)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(C)(CO)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(C)(CO)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.[B].[H-].[Na+]
• InChI: InChI=1S/C20H22F3N5O3.C18H26N4O5.C18H28N4O4.C13H8F3NO2.C5H9ClO2.B.Na.H/c1-11-7-28-16(15(6-24-28)27-9-20(2,10-29)5-17(27)30)8-26(11)19(31)25-12-3-13(21)18(23)14(22)4-12;1-11-8-22-13(9-20(11)16(26)27-17(2,3)4)12(7-19-22)21-10-18(5,15(24)25)6-14(21)23;1-12-8-22-14(9-20(12)16(25)26-17(2,3)4)13(7-19-22)21-10-18(5,11-23)6-15(21)24;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-4(2)3-8-5(6)7;;;/h3-4,6,11,29H,5,7-10H2,1-2H3,(H,25,31);7,11H,6,8-10H2,1-5H3,(H,24,25);7,12,23H,6,8-11H2,1-5H3;1-7H,(H,17,18);4H,3H2,1-2H3;;;/q;;;;;;+1;-1/t11-,20?;11-,18?;12-,18?;;;;;/m000...../s1
• InChIKey: BSXZZTSDWJUFMD-FIMCFYSXSA-N
• XLogP: 8.55
• TPSA: 348.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.89
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160722996?

The IUPAC name of CID 160722996 (CID 160722996) is not available.

What is the SMILES notation for CID 160722996?

The canonical SMILES for CID 160722996 is CC(C)COC(=O)Cl.C[C@H]1Cn2ncc(N3CC(C)(C(=O)O)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(C)(CO)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(C)(CO)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.[B].[H-].[Na+].

What is the InChIKey of CID 160722996?

The InChIKey is BSXZZTSDWJUFMD-FIMCFYSXSA-N. The full InChI is InChI=1S/C20H22F3N5O3.C18H26N4O5.C18H28N4O4.C13H8F3NO2.C5H9ClO2.B.Na.H/c1-11-7-28-16(15(6-24-28)27-9-20(2,10-29)5-17(27)30)8-26(11)19(31)25-12-3-13(21)18(23)14(22)4-12;1-11-8-22-13(9-20(11)16(26)27-17(2,3)4)12(7-19-22)21-10-18(5,15(24)25)6-14(21)23;1-12-8-22-14(9-20(12)16(25)26-17(2,3)4)13(7-19-22)21-10-18(5,11-23)6-15(21)24;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-4(2)3-8-5(6)7;;;/h3-4,6,11,29H,5,7-10H2,1-2H3,(H,25,31);7,11H,6,8-10H2,1-5H3,(H,24,25);7,12,23H,6,8-11H2,1-5H3;1-7H,(H,17,18);4H,3H2,1-2H3;;;/q;;;;;;+1;-1/t11-,20?;11-,18?;12-,18?;;;;;/m000...../s1.

What are the key properties of CID 160722996?

CID 160722996 has a molecular weight of 1618.89 g/mol, XLogP of 8.55, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160722996 is sourced from PubChem (CID 160722996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).